Gaussian 09 GINC-KIMIK2078 CBGUSER 000261983 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.11879999999974 0 1 AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,2,1,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50ClClOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-776.inp" -scrdir="/scratch/" chk=000261983.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 8 12 9 48 24 6 9 10 16 7 11 25 8 15 26 12 14 13 19 12 27 28 13 29 30 31 32 33 18 20 21 17 34 35 36 37 38 18 39 40 22 41 42 43 44 45 46 23 47 24 49 24 50 1.8356 1.803 1.4389 0.9735 1.2138 1.5591 1.5794 1.5373 1.5342 1.5351 1.5394 1.1222 1.5488 1.5371 1.1242 1.5459 1.5669 1.5549 1.5253 1.5326 1.1126 1.1081 1.5432 1.101 1.1032 1.1231 1.107 1.101 1.5333 1.5414 1.5182 1.5313 1.1079 1.1105 1.0959 1.1005 1.0949 1.5024 1.1108 1.1106 1.3402 1.0942 1.0994 1.0957 1.099 1.0964 1.098 1.334 1.0931 1.4797 1.091 1.4902 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 9 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 1 1 1 7 7 12 3 3 3 5 5 13 5 5 5 12 12 27 6 6 6 13 13 29 2 2 2 8 8 10 9 9 9 11 11 32 8 8 8 18 18 20 7 7 7 17 17 34 5 5 5 36 36 37 15 15 15 18 18 39 14 14 17 9 9 9 41 41 42 14 14 14 44 44 45 14 14 23 18 18 24 21 21 24 4 4 22 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 48 9 10 16 10 16 16 7 11 25 11 25 25 8 15 26 15 26 26 7 12 14 12 14 14 5 13 19 13 19 19 12 27 28 27 28 28 13 29 30 29 30 30 8 10 31 10 31 31 11 32 33 32 33 33 18 20 21 20 21 21 17 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 22 22 41 42 43 42 43 43 44 45 46 45 46 46 23 47 47 24 49 49 24 50 50 22 23 23 111.4432 100.4144 107.2374 113.0351 116.7571 107.9063 111.1655 111.2848 103.7569 108.3093 118.5902 108.0888 106.3321 109.5765 110.3055 109.2187 111.6155 106.7843 109.2525 107.5126 102.2691 103.6305 114.154 111.8446 115.9805 111.4976 103.7746 108.0387 104.5931 115.1156 113.2698 113.0973 110.0587 110.3134 107.7271 109.7899 105.5493 104.0196 111.9888 111.6145 111.6162 111.0494 106.6569 110.732 108.5103 103.9486 114.8544 109.5048 108.7097 107.3809 109.1045 111.3449 111.5672 111.522 105.9471 107.1457 114.0879 109.3211 106.6794 112.2945 107.3837 112.5625 109.4077 110.2173 109.49 109.4072 105.5123 112.3146 111.4251 111.9632 106.7431 107.7888 106.2599 111.2488 110.4497 109.3537 109.5238 111.0007 105.094 115.2491 122.7169 121.9939 112.4946 110.1886 112.0533 106.5232 107.9818 107.3128 111.105 112.2776 112.704 107.5792 105.294 107.4925 123.9373 114.7289 121.2979 122.9587 122.6448 114.388 122.1509 122.9676 114.8805 122.5322 121.7616 115.7061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 48 48 48 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 6 8 8 8 26 26 26 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 12 12 12 3 3 3 5 5 5 19 19 19 3 3 3 5 5 5 13 13 13 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 7 7 7 34 34 34 35 35 35 15 15 39 39 40 40 14 14 17 17 14 14 47 47 18 18 49 49 21 21 50 50 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 13 19 7 11 25 7 11 25 7 11 25 3 13 19 3 13 19 3 13 19 12 27 28 12 27 28 12 27 28 36 37 38 36 37 38 36 37 38 8 15 26 8 15 26 8 15 26 13 29 30 13 29 30 13 29 30 1 12 14 1 12 14 1 12 14 17 34 35 17 34 35 17 34 35 2 10 31 2 10 31 2 10 31 18 20 21 18 20 21 18 20 21 11 32 33 11 32 33 11 32 33 41 42 43 41 42 43 41 42 43 2 8 31 2 8 31 2 8 31 9 32 33 9 32 33 9 32 33 17 22 17 22 17 22 44 45 46 44 45 46 44 45 46 23 47 23 47 23 47 18 39 40 18 39 40 18 39 40 14 22 14 22 14 22 24 49 24 49 24 50 24 50 4 23 4 23 4 22 4 22 -64.2079 -176.2549 63.2393 173.2976 44.6799 -68.0235 -64.2702 167.1121 54.4087 58.599 -70.0188 177.2778 -146.3311 -34.8016 90.1513 98.1954 -150.2751 -25.3223 -27.8097 83.7198 -151.3273 56.112 -64.4264 179.5037 167.7289 47.1905 -68.8794 -67.9067 171.5549 55.485 -37.2664 82.4409 -158.706 -147.3758 -27.6685 91.1846 83.3927 -156.9 -38.0469 60.3838 -176.3541 -56.2666 -179.4194 -56.1573 63.9302 -58.4272 64.8349 -175.0776 -37.4094 -158.0938 82.4011 -161.3997 77.9159 -41.5893 76.7179 -43.9665 -163.4716 64.5408 -48.1475 177.6647 -57.9449 -170.6332 55.1791 -177.2834 70.0283 -64.1595 -173.8347 64.1975 -51.3919 -51.7678 -173.7356 70.675 66.0982 -55.8696 -171.459 163.0701 -73.6016 49.0219 -81.1432 42.1851 164.8086 51.0918 174.4201 -62.9564 59.8981 177.734 -62.0312 -55.62 62.2159 -177.5493 171.085 -71.0791 49.1557 129.8126 8.745 -107.8406 12.8301 -108.2375 135.1769 -113.2841 125.6484 9.0628 -64.0687 54.6324 174.0426 61.2632 179.9643 -60.6255 -178.4392 -59.7381 59.6721 77.7242 -46.7822 -169.8324 -160.4195 75.074 -47.9762 -45.9558 -170.4622 66.4875 14.8549 134.3595 -107.3819 135.7892 -104.7062 13.5524 -105.3378 14.1668 132.4254 56.9349 -125.3256 -65.6341 112.1053 176.9826 -5.2779 -147.7287 -27.1997 94.3686 -29.6258 90.9032 -147.5285 90.9572 -148.5138 -26.9455 123.7623 -58.3948 4.9859 -177.1712 -111.977 65.8659 50.8222 -71.0274 173.7878 172.7433 50.8937 -64.291 -72.0758 166.0746 50.8899 -55.3889 126.8536 66.9971 -110.7603 -177.4042 4.8384 2.3132 -178.808 179.9023 -1.2189 -1.6756 178.7079 -179.3826 1.0009 -178.406 1.4445 2.6306 -177.519 178.0579 -1.7938 -2.2968 177.8515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 102958 LenC2= 18668 LenP2D= 58182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.00D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00260 0.00296 0.00431 0.00449 0.00484 0.00602 0.00744 0.00775 0.00879 0.01178 0.01415 0.01451 0.01493 0.01699 0.01823 0.02069 0.02141 0.02163 0.02579 0.02937 0.02963 0.03491 0.03644 0.03971 0.04033 0.04191 0.04326 0.04460 0.04631 0.04702 0.04848 0.05004 0.05094 0.05141 0.05286 0.05307 0.05318 0.05359 0.05456 0.05525 0.05638 0.05653 0.05733 0.05739 0.05826 0.05956 0.06278 0.06608 0.06794 0.07248 0.07372 0.07458 0.08108 0.08290 0.08486 0.08588 0.08727 0.09101 0.09357 0.09910 0.10072 0.10503 0.11476 0.11909 0.12386 0.13737 0.14100 0.14497 0.15189 0.15541 0.15912 0.15945 0.15992 0.16000 0.16000 0.16001 0.16006 0.16013 0.16017 0.16082 0.16132 0.16547 0.16861 0.16955 0.18646 0.19619 0.20251 0.21940 0.22275 0.22609 0.23414 0.23885 0.24972 0.25000 0.25487 0.26213 0.26789 0.27152 0.27488 0.27619 0.28065 0.28365 0.28529 0.28743 0.29115 0.29217 0.29821 0.29963 0.30437 0.31080 0.31286 0.31351 0.31487 0.32168 0.32384 0.32519 0.32536 0.32577 0.32817 0.32845 0.32931 0.33352 0.33530 0.33556 0.33584 0.33636 0.33745 0.33798 0.33938 0.34112 0.34175 0.34244 0.34304 0.34398 0.34458 0.34659 0.34688 0.39308 0.40541 0.52331 0.53943 0.57433 0.87587 RFO step: Lambda=-7.55404528D-07. 1 2 3 0.00124768 0.00000240 0.00000000 0.00000231 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 3.76887 3.66709 2.80152 1.87434 2.41092 2.94435 3.00419 2.92501 2.93606 2.91546 2.92582 2.09794 2.93961 2.92947 2.09918 2.94643 3.00493 2.96445 2.91881 2.92372 2.09130 2.09063 2.95590 2.08587 2.09073 2.07725 2.08430 2.08678 2.90311 2.99234 2.87055 2.92821 2.08911 2.09014 2.08221 2.08284 2.08454 2.86249 2.09791 2.08771 2.58223 2.09270 2.08651 2.08822 2.08615 2.08364 2.07525 2.57191 2.07536 2.79242 2.07311 2.80436 2.07143 1.90097 1.74838 1.88201 1.96423 2.02588 1.88105 1.95417 1.98968 1.81040 1.87020 2.07189 1.84326 1.86756 1.93960 1.93264 1.89621 1.95587 1.84291 1.89299 1.85048 1.70418 1.80327 2.01142 1.97274 2.06885 1.97381 1.84652 1.88398 1.79909 2.00060 1.95394 2.00051 1.90936 1.95627 1.83911 1.87983 1.87104 1.80283 1.96173 1.93482 1.95380 1.93931 1.87255 1.96615 1.88525 1.74691 2.01830 1.90400 1.92404 1.87792 1.89064 1.92282 1.95889 1.94307 1.87019 1.88194 1.97275 1.94434 1.84394 1.97157 1.84848 1.98847 1.89627 1.88861 1.90915 1.90455 1.87336 1.96282 1.94006 1.92790 1.90018 1.86689 1.86178 1.96040 1.89945 1.91889 1.90397 1.91879 1.85941 2.02032 2.12539 2.13574 1.95366 1.89985 1.96201 1.87971 1.88074 1.88497 1.88234 1.95893 1.94516 1.88966 1.89797 1.88826 2.16025 2.02226 2.09777 2.15051 2.10834 2.02428 2.12434 2.12642 2.03243 2.12980 2.12259 2.03078 -1.29742 3.02916 0.93476 3.10540 0.82691 -1.14501 -1.05213 2.95257 0.98065 1.11179 -1.16670 -3.13862 -2.66096 -0.67549 1.45237 1.60229 -2.69542 -0.56756 -0.60477 1.38070 -2.77462 0.92101 -1.13970 3.07059 2.86436 0.80365 -1.26925 -1.24898 2.97350 0.90060 -0.94496 1.19071 -3.02928 -2.85622 -0.72055 1.34265 1.17845 -2.96906 -0.90586 0.97254 -3.12495 -1.04775 3.11383 -0.98365 1.09355 -1.07584 1.10986 -3.09612 -0.64613 -2.75528 1.43232 -2.87449 1.29954 -0.79604 1.32770 -0.78146 -2.87704 1.12058 -0.74278 3.08393 -1.05205 -2.91540 0.91130 -3.10966 1.31017 -1.14631 -3.01256 1.13764 -0.89107 -0.83607 -2.96906 1.28542 1.19148 -0.94151 -2.97021 2.80524 -1.29813 0.88184 -1.52684 0.65298 2.83294 0.89012 3.06994 -1.03328 1.04585 3.07740 -1.12685 -0.94619 1.08536 -3.11889 2.90492 -1.34672 0.73222 2.37147 0.25001 -1.79053 0.29525 -1.82621 2.41644 -1.86377 2.29795 0.25742 -1.05893 1.01693 3.10451 1.15779 -3.04954 -0.96196 -3.08427 -1.00842 1.07916 1.46417 -0.75682 -2.92641 -2.71894 1.34326 -0.82634 -0.72595 -2.94694 1.16666 0.20723 2.28555 -1.90127 2.32176 -1.88311 0.21327 -1.86812 0.21020 2.30657 0.96235 -2.24113 -1.15164 1.92807 3.11860 -0.08488 -2.88400 -0.80401 1.31714 -0.83006 1.24993 -2.91211 1.26566 -2.93753 -0.81639 2.20992 -1.01352 0.08853 -3.13491 -1.92170 1.13804 0.82628 -1.28383 2.96888 2.95217 0.84205 -1.18842 -1.28635 2.88672 0.85625 -0.92085 2.28303 1.18667 -1.89264 -3.06351 0.14037 0.04958 -3.10343 3.12518 -0.02783 -0.05445 3.08906 -3.11083 0.03268 3.13917 -0.00712 0.00849 -3.13780 -3.13759 0.00868 0.00219 -3.13473 -0.00019 -0.00019 0.00000 -0.00001 0.00021 -0.00001 0.00003 -0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00008 0.00008 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 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0.00102 0.00045 -0.00055 -0.00074 -0.00055 -0.00057 -0.00076 -0.00057 -0.00021 -0.00040 -0.00021 -0.00049 -0.00051 -0.00041 -0.00060 -0.00062 -0.00051 -0.00056 -0.00058 -0.00047 -0.00008 -0.00051 -0.00061 -0.00013 -0.00056 -0.00066 -0.00019 -0.00062 -0.00072 0.00060 -0.00057 0.00074 0.00042 -0.00074 0.00057 0.00043 -0.00073 0.00058 -0.00018 -0.00009 -0.00010 -0.00014 -0.00005 -0.00007 -0.00018 -0.00009 -0.00010 0.00121 0.00095 0.00031 0.00203 0.00177 0.00113 0.00057 0.00031 -0.00033 -0.00065 -0.00087 -0.00054 -0.00094 -0.00115 -0.00082 0.00043 0.00021 0.00054 -0.00062 -0.00048 -0.00035 -0.00010 0.00003 0.00017 -0.00017 -0.00004 0.00010 0.00023 0.00044 0.00035 -0.00008 0.00013 0.00004 -0.00013 0.00008 -0.00001 -0.00243 -0.00195 -0.00133 -0.00250 -0.00201 -0.00139 -0.00219 -0.00171 -0.00109 0.00011 0.00012 0.00009 0.00061 0.00063 0.00059 0.00067 0.00068 0.00065 0.00073 0.00026 0.00092 0.00044 0.00068 0.00020 0.00327 0.00379 0.00376 0.00291 0.00343 0.00340 0.00301 0.00353 0.00349 -0.00065 -0.00093 -0.00038 -0.00066 -0.00048 -0.00076 -0.00003 0.00032 0.00016 -0.00005 0.00030 0.00014 -0.00020 0.00015 -0.00001 -0.00030 0.00018 -0.00040 0.00007 -0.00046 0.00002 -0.00037 0.00001 -0.00089 -0.00051 0.00069 0.00028 0.00097 0.00056 0.00064 0.00062 0.00028 0.00026 -0.00079 -0.00077 -0.00040 -0.00038 3.76688 3.66556 2.80141 1.87431 2.41102 2.94425 3.00434 2.92476 2.93617 2.91531 2.92590 2.09792 2.93989 2.92933 2.09928 2.94725 3.00570 2.96448 2.91883 2.92382 2.09131 2.09061 2.95582 2.08585 2.09072 2.07726 2.08434 2.08676 2.90299 2.99191 2.87047 2.92807 2.08910 2.09017 2.08233 2.08282 2.08439 2.86264 2.09791 2.08772 2.58221 2.09269 2.08656 2.08817 2.08615 2.08355 2.07546 2.57192 2.07534 2.79239 2.07310 2.80439 2.07142 1.90080 1.74849 1.88218 1.96449 2.02591 1.88061 1.95410 1.98982 1.81024 1.87016 2.07187 1.84331 1.86757 1.93957 1.93286 1.89609 1.95575 1.84292 1.89303 1.85083 1.70509 1.80340 2.01115 1.97231 2.06859 1.97334 1.84666 1.88427 1.79898 2.00071 1.95396 2.00010 1.90962 1.95627 1.83890 1.87991 1.87137 1.80291 1.96203 1.93445 1.95399 1.93897 1.87268 1.96594 1.88555 1.74777 2.01771 1.90395 1.92393 1.87792 1.89072 1.92269 1.95874 1.94335 1.87009 1.88167 1.97273 1.94445 1.84392 1.97157 1.84869 1.98851 1.89630 1.88874 1.90904 1.90451 1.87329 1.96280 1.94014 1.92769 1.89999 1.86701 1.86200 1.96053 1.89950 1.91891 1.90360 1.91886 1.85951 2.02004 2.12550 2.13589 1.95370 1.89987 1.96204 1.87984 1.88060 1.88487 1.88240 1.95925 1.94467 1.88989 1.89778 1.88833 2.16023 2.02236 2.09768 2.15042 2.10834 2.02438 2.12436 2.12630 2.03252 2.12980 2.12259 2.03079 -1.30375 3.02310 0.92846 3.10538 0.82695 -1.14490 -1.05199 2.95276 0.98091 1.11212 -1.16632 -3.13816 -2.66089 -0.67552 1.45236 1.60209 -2.69572 -0.56785 -0.60452 1.38085 -2.77446 0.92207 -1.13829 3.07143 2.86568 0.80533 -1.26814 -1.24831 2.97453 0.90106 -0.94551 1.18997 -3.02983 -2.85679 -0.72131 1.34208 1.17825 -2.96946 -0.90607 0.97205 -3.12545 -1.04815 3.11323 -0.98427 1.09303 -1.07640 1.10929 -3.09660 -0.64621 -2.75579 1.43171 -2.87462 1.29898 -0.79670 1.32751 -0.78207 -2.87776 1.12117 -0.74335 3.08467 -1.05163 -2.91615 0.91187 -3.10923 1.30944 -1.14573 -3.01273 1.13755 -0.89117 -0.83621 -2.96911 1.28536 1.19130 -0.94160 -2.97031 2.80644 -1.29718 0.88215 -1.52482 0.65474 2.83407 0.89069 3.07025 -1.03361 1.04520 3.07653 -1.12739 -0.94713 1.08420 -3.11971 2.90535 -1.34650 0.73277 2.37085 0.24952 -1.79088 0.29515 -1.82618 2.41660 -1.86394 2.29791 0.25751 -1.05870 1.01737 3.10486 1.15771 -3.04942 -0.96192 -3.08440 -1.00834 1.07915 1.46174 -0.75877 -2.92774 -2.72144 1.34124 -0.82773 -0.72814 -2.94865 1.16557 0.20734 2.28567 -1.90118 2.32238 -1.88248 0.21386 -1.86745 0.21088 2.30722 0.96309 -2.24086 -1.15072 1.92852 3.11928 -0.08467 -2.88073 -0.80021 1.32090 -0.82715 1.25336 -2.90871 1.26867 -2.93401 -0.81290 2.20927 -1.01445 0.08815 -3.13557 -1.92218 1.13729 0.82625 -1.28352 2.96904 2.95212 0.84236 -1.18827 -1.28656 2.88686 0.85623 -0.92114 2.28321 1.18626 -1.89257 -3.06397 0.14039 0.04922 -3.10342 3.12429 -0.02834 -0.05376 3.08933 -3.10986 0.03324 3.13981 -0.00650 0.00877 -3.13754 -3.13838 0.00791 0.00179 -3.13511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000028 0.008635 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.740798e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 8 12 9 48 24 6 9 10 16 7 11 25 8 15 26 12 14 13 19 12 27 28 13 29 30 31 32 33 18 20 21 17 34 35 36 37 38 18 39 40 22 41 42 43 44 45 46 23 47 24 49 24 50 1.9944 1.9405 1.4825 0.9919 1.2758 1.5581 1.5898 1.5478 1.5537 1.5428 1.5483 1.1102 1.5556 1.5502 1.1108 1.5592 1.5901 1.5687 1.5446 1.5472 1.1067 1.1063 1.5642 1.1038 1.1064 1.0992 1.103 1.1043 1.5363 1.5835 1.519 1.5495 1.1055 1.1061 1.1019 1.1022 1.1031 1.5148 1.1102 1.1048 1.3665 1.1074 1.1041 1.105 1.1039 1.1026 1.0982 1.361 1.0982 1.4777 1.097 1.484 1.0962 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 9 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 1 1 1 7 7 12 3 3 3 5 5 13 5 5 5 12 12 27 6 6 6 13 13 29 2 2 2 8 8 10 9 9 9 11 11 32 8 8 8 18 18 20 7 7 7 17 17 34 5 5 5 36 36 37 15 15 15 18 18 39 14 14 17 9 9 9 41 41 42 14 14 14 44 44 45 14 14 23 18 18 24 21 21 24 4 4 22 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 48 9 10 16 10 16 16 7 11 25 11 25 25 8 15 26 15 26 26 7 12 14 12 14 14 5 13 19 13 19 19 12 27 28 27 28 28 13 29 30 29 30 30 8 10 31 10 31 31 11 32 33 32 33 33 18 20 21 20 21 21 17 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 22 22 41 42 43 42 43 43 44 45 46 45 46 46 23 47 47 24 49 49 24 50 50 22 23 23 108.9174 100.1745 107.8314 112.5423 116.0744 107.776 111.9659 114.0 103.728 107.1545 118.7108 105.6112 107.0035 111.131 110.732 108.6449 112.0632 105.591 108.4602 106.0247 97.6421 103.3198 115.2456 113.0298 118.5365 113.0909 105.7975 107.944 103.0801 114.626 111.9527 114.6209 109.3985 112.0862 105.3735 107.7063 107.2028 103.2943 112.3991 110.8573 111.9448 111.1142 107.2894 112.6523 108.0167 100.0905 115.6403 109.0913 110.2391 107.5966 108.3254 110.1693 112.2362 111.3299 107.154 107.8273 113.0305 111.4027 105.6502 112.9627 105.9103 113.9307 108.6484 108.2092 109.3862 109.1226 107.3355 112.4615 111.1572 110.4604 108.8722 106.9648 106.6722 112.3228 108.8305 109.9445 109.0894 109.9384 106.5365 115.7561 121.7758 122.3687 111.9367 108.8536 112.4147 107.6992 107.7583 108.0008 107.8501 112.2382 111.4495 108.2694 108.7459 108.1896 123.7734 115.867 120.1935 123.2153 120.7991 115.9826 121.7158 121.8347 116.4494 122.0286 121.6156 116.3553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 48 48 48 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 6 8 8 8 26 26 26 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 12 12 12 3 3 3 5 5 5 19 19 19 3 3 3 5 5 5 13 13 13 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 7 7 7 34 34 34 35 35 35 15 15 39 39 40 40 14 14 17 17 14 14 47 47 18 18 49 49 21 21 50 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 13 19 7 11 25 7 11 25 7 11 25 3 13 19 3 13 19 3 13 19 12 27 28 12 27 28 12 27 28 36 37 38 36 37 38 36 37 38 8 15 26 8 15 26 8 15 26 13 29 30 13 29 30 13 29 30 1 12 14 1 12 14 1 12 14 17 34 35 17 34 35 17 34 35 2 10 31 2 10 31 2 10 31 18 20 21 18 20 21 18 20 21 11 32 33 11 32 33 11 32 33 41 42 43 41 42 43 41 42 43 2 8 31 2 8 31 2 8 31 9 32 33 9 32 33 9 32 33 17 22 17 22 17 22 44 45 46 44 45 46 44 45 46 23 47 23 47 23 47 18 39 40 18 39 40 18 39 40 14 22 14 22 14 22 24 49 24 49 24 50 24 50 4 23 4 23 4 22 4 -74.3368 173.5582 53.558 177.926 47.3784 -65.6043 -60.2828 169.1695 56.1868 63.7006 -66.847 -179.8297 -152.462 -38.7029 83.2148 91.8047 -154.4362 -32.5185 -34.6509 79.1081 -158.9742 52.7699 -65.2998 175.9318 164.1156 46.0458 -72.7225 -71.5612 170.3691 51.6007 -54.1423 68.2229 -173.5648 -163.6495 -41.2843 76.928 67.5204 -170.1145 -51.9021 55.7225 -179.0462 -60.0315 178.4096 -56.3591 62.6556 -61.6409 63.5904 -177.3949 -37.0204 -157.8659 82.0662 -164.6964 74.4581 -45.6098 76.0714 -44.7741 -164.842 64.2043 -42.558 176.696 -60.278 -167.0404 52.2136 -178.1705 75.0672 -65.6788 -172.6069 65.1819 -51.0543 -47.9033 -170.1144 73.6493 68.2669 -53.9443 -170.1805 160.7283 -74.3772 50.5256 -87.4817 37.4128 162.3157 51.0001 175.8946 -59.2025 59.9227 176.3218 -64.5638 -54.2125 62.1865 -178.699 166.4398 -77.1611 41.9533 135.8752 14.3243 -102.5898 16.9166 -104.6343 138.4515 -106.7861 131.6629 14.7488 -60.6719 58.2656 177.875 66.3365 -174.7259 -55.1165 -176.7157 -57.7782 61.8313 83.8908 -43.3627 -167.6711 -155.7836 76.9629 -47.3455 -41.5936 -168.8471 66.8445 11.8736 130.9523 -108.9345 133.0272 -107.894 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.11879999999974 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4.073111 3.562513 7.638714 5.848175 6.581386 4.459245 7.848516 2.190381 4.232655 6.012786 3.227772 2.579305 8.375017 1.103945 2.789891 3.235055 3.412837 3.658593 6.046734 3.735679 6.415933 6.454599 6.917481 6.358904 4.766523 8.371009 8.637167 4.858681 5.028587 5.050846 6.664517 6.608635 2.801388 4.021024 8.537986 9.402307 8.021724 0.000000 4.644548 3.458313 7.043957 5.998307 4.695677 4.200343 2.795267 2.826673 6.194054 4.792274 5.038474 3.695784 6.288062 2.246045 3.258066 4.422548 2.842616 2.847952 7.132617 1.102616 3.455211 4.032816 4.482919 4.791711 4.902716 2.128901 5.510724 5.433967 5.491098 4.687327 4.385049 6.706679 7.150358 3.681361 4.243347 3.438086 4.959231 5.121842 2.282924 3.863337 7.409339 8.103997 6.904433 1.788189 0.000000 4.783288 2.544280 7.406184 5.731661 5.098784 5.021017 3.765216 3.038554 6.687703 4.685759 6.153574 3.319943 7.166519 2.232753 4.559248 4.838664 4.119944 3.454760 7.486275 1.098175 2.626912 4.358015 3.751378 4.556692 5.605359 3.295987 5.426042 5.069004 6.750026 5.940480 3.669531 7.616533 8.061203 5.211784 5.352577 3.876669 5.639859 5.216405 3.815584 5.132127 7.499994 8.540801 7.328801 1.789943 1.782617 0.000000 3.667620 2.930288 7.651503 4.542648 5.333745 5.340733 4.341124 2.875630 6.795823 4.279916 6.808396 2.777712 7.608827 2.229178 5.134936 5.689782 4.798731 3.538379 7.086888 2.819432 1.098233 3.957805 2.135847 3.484960 5.464722 4.500717 4.597400 4.619933 7.333020 6.999229 2.291348 8.304037 8.317944 6.111495 5.468937 5.085543 6.694293 5.933474 5.061524 5.668664 6.848267 8.189949 6.775907 3.294515 3.782603 2.522134 0.000000 6.243520 5.300322 0.991857 10.972891 2.858503 4.218965 5.456544 5.738220 2.033475 3.319457 4.425599 4.795428 3.309312 7.238475 6.748656 3.127595 8.046538 8.173924 2.568989 7.646179 7.849082 9.326384 9.048056 9.802948 4.484967 5.584023 3.598195 2.966237 5.349382 4.821053 5.396245 3.356547 3.857391 6.909612 6.826551 4.181387 3.303778 2.726796 8.319717 8.905571 2.423497 2.864531 3.613301 8.746173 7.337132 7.465243 7.487485 0.000000 4.347305 6.919282 9.812162 2.636650 7.317248 6.168406 4.908918 4.535773 8.475603 7.064150 7.083803 5.940081 8.435241 3.541926 4.002404 7.974565 2.759960 2.146122 8.668519 4.362695 3.955710 1.097044 3.494660 2.192587 5.998563 5.395638 7.026440 8.005923 6.848739 7.309674 5.995689 9.275933 8.779598 4.763414 3.981405 7.383793 8.523551 8.806342 3.404326 2.400695 8.991884 9.564849 7.863442 4.006947 4.764882 5.314631 5.053511 10.090721 0.000000 4.519082 5.420878 9.787767 2.643125 7.404033 7.087210 5.990668 4.587869 8.756650 6.343362 8.534856 4.931438 9.459040 3.543831 6.247726 7.982678 5.499635 3.985627 8.788714 4.358714 2.151204 3.496129 1.096154 2.202930 6.945236 6.355820 6.342271 6.799311 8.811756 8.832324 4.270050 10.283333 10.002401 7.299937 6.338420 7.395585 8.936533 8.329010 5.936365 5.991269 8.568154 9.855239 8.240269 4.247968 5.413077 4.429390 2.491762 9.639776 4.377215 0.000000 0.4175461 0.1441692 0.1326950 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 102958 LenC2= 18561 LenP2D= 57699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.68D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1846.32220281885 -1845.82725714272 0.494945676135 -1846.11961982851 -0.292362685792 -1846.49390769275 -0.374287864246 -1846.78344118160 -0.289533488844 -1846.82727363890 -0.043832457299 -1846.83379522377 -0.006521584877 -1846.83489839771 -0.001103173941 -1846.83501997638 -0.000121578669 -1846.83504656884 -0.000026592458 -1846.83505562238 -0.000009053538 -1846.83555126461 -0.000495642228 -1846.83556063783 -0.000009373221 -1846.83555673903 0.000003898798 -1846.83556106156 -0.000004322531 -1846.83556121160 -0.000000150040 -1846.83556121389 -0.000000002292 -1846.83556121435 -0.000000000460 -1846.83556121443 -0.000000000076 -1846.83556121448 -0.000000000046 -1846.83556121 20 1.840718218975e+03 -9.741067019382e+03 3.354519957804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72525369e+00 -5.99099109e-02 5.59659685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002592516 0.010286225 -0.038847273 -0.000039833 -0.031995196 0.028967025 -0.025820760 -0.001459097 0.011463753 0.077802873 0.013753755 -0.035242817 0.002541331 0.008849053 -0.008858714 -0.003349830 -0.002392322 0.000789485 -0.005514644 0.004712304 0.001164753 -0.004215125 -0.004509373 0.019470957 0.003315731 0.001454419 -0.001300123 -0.010263689 0.000694137 -0.012571423 0.004635283 0.007079792 0.003305555 0.004569900 0.000598594 -0.031455865 -0.004444177 0.005593148 0.001930498 0.012300809 0.000225685 -0.006885326 -0.004493179 0.008504553 0.002648101 -0.006929761 0.008353814 0.012597311 0.006076566 0.010758442 0.005629868 -0.015140307 -0.000616027 0.009779978 0.000117674 0.005250857 -0.006288344 0.003701551 -0.005209001 0.018605452 -0.019562249 -0.002521591 0.010471448 0.020298454 -0.001164321 -0.010621981 0.021946097 0.004129834 -0.009562557 -0.071333532 -0.014279709 0.031909020 0.000195836 -0.003827968 0.007094867 0.001997715 0.005380469 -0.009559752 0.001974940 0.000746167 0.004125094 0.003824478 -0.002070794 0.000821929 0.001178534 0.002352524 -0.000147344 0.000700464 -0.001543107 0.002432991 -0.005435638 0.009592993 0.007664029 0.001598436 -0.002364899 -0.002203273 0.000463043 0.000142174 -0.003441432 -0.000205331 -0.002189188 0.000778816 -0.000027315 -0.003662542 0.001504052 0.001931923 -0.003522913 0.002159303 -0.001301908 0.001864931 -0.000932024 -0.000315406 -0.004563652 0.000079949 -0.002888405 -0.001663108 -0.000436453 0.000646543 -0.003720409 -0.000950739 0.001844980 -0.008121562 -0.001420346 -0.003279049 0.002503515 0.001318861 0.005086895 0.002812996 -0.003621138 0.003827619 0.004445115 -0.000826631 -0.001387393 0.000880862 0.003349634 -0.001965147 -0.001161951 -0.001762707 0.000797001 -0.003939370 0.000416749 0.000718712 -0.015131873 -0.004454520 0.000035999 0.004644384 0.001984275 0.001190775 -0.003980766 -0.001072969 0.077802873 0.012744379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1846.86516910006 -1846.86521560906 -0.000046509008 -1846.86521533921 0.000000269853 -1846.86521584979 -0.000000510584 -1846.86521594331 -0.000000093519 -1846.86521596698 -0.000000023662 -1846.86521597059 -0.000000003618 -1846.86521597075 -0.000000000156 -1846.86521597078 -0.000000000030 -1846.86521597 9 1.839401301949e+03 -9.632039934547e+03 3.300748888074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698980 -100.695408 -18.760924 -18.738550 -10.008565 -9.990940 -9.976694 -9.965827 -9.961090 -9.939695 -9.933987 -9.929580 -9.922203 -9.919874 -9.917838 -9.914452 -9.913966 -9.911974 -9.909512 -9.908081 -9.902262 -9.897234 -9.896885 -9.881513 -9.178029 -9.174176 -7.003237 -6.999215 -6.990517 -6.990230 -6.986866 -6.986533 -0.930072 -0.928508 -0.835141 -0.793927 -0.776029 -0.758387 -0.740229 -0.712735 -0.706278 -0.699862 -0.675755 -0.666697 -0.654045 -0.633038 -0.610826 -0.589512 -0.585364 -0.569489 -0.554307 -0.532045 -0.511423 -0.501369 -0.482514 -0.467977 -0.453865 -0.444505 -0.437771 -0.433421 -0.426392 -0.420635 -0.413615 -0.405807 -0.400941 -0.391185 -0.385315 -0.380230 -0.375530 -0.371457 -0.368374 -0.365009 -0.353979 -0.351769 -0.345800 -0.343716 -0.341662 -0.336973 -0.326940 -0.324901 -0.324433 -0.316170 -0.313264 -0.306344 -0.302357 -0.294866 -0.292658 -0.282189 -0.280532 -0.272537 -0.267636 -0.264103 -0.258416 -0.257048 -0.243067 -0.231072 -0.220309 -0.189660 -0.098985 -0.089950 -0.044750 -0.029167 0.027688 0.051220 0.060982 0.063239 0.069618 0.073671 0.080850 0.089052 0.095086 0.100099 0.102972 0.108805 0.110089 0.111402 0.112491 0.118621 0.127063 0.129831 0.133198 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21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74384 1.22401 0.97467 1.01092 1.08414 0.92350 1.80197 1.80061 1.78444 0.22774 0.22788 0.22982 0.90881 0.89093 0.67847 0.96756 0.93863 0.63078 0.74383 1.22402 0.97451 1.01097 1.08270 0.92937 1.80261 1.79353 1.79123 0.22752 0.22866 0.22862 0.91853 0.79863 0.77196 0.97215 0.82973 0.74072 1.13237 0.85937 0.94624 0.92868 1.13302 1.03268 1.26557 0.41687 0.25818 0.47747 1.13256 0.85913 0.97745 0.86705 1.02909 1.33695 0.98893 0.25463 0.46116 0.34090 1.17438 0.81384 0.71686 0.55002 0.85372 0.85529 0.86018 -0.07557 -0.03811 -0.08930 1.17431 0.81389 0.71538 0.61806 0.85714 0.85899 0.90665 0.02965 0.01950 0.13724 1.17430 0.81387 0.71783 0.60965 0.87332 0.85528 0.89592 0.03874 0.05589 0.11947 1.17478 0.81352 0.72846 0.72534 0.88543 0.86690 0.65482 0.00831 0.04309 0.16317 1.17457 0.81378 0.73989 0.52474 0.76888 0.82797 0.87118 -0.00959 0.06127 0.00586 1.17426 0.81405 0.71838 0.67894 0.83590 0.92204 0.91281 0.08093 0.19413 0.19824 1.17428 0.81418 0.71977 0.65634 0.84768 0.90298 0.90999 0.09410 0.21181 0.21469 1.17462 0.81372 0.72157 0.84799 0.92553 0.81438 0.75589 0.15257 0.12555 0.19070 1.17429 0.81414 0.72122 0.64890 0.88727 0.85867 0.91243 0.15063 0.11191 0.20899 1.17435 0.81372 0.71693 0.64345 0.84090 0.88243 0.86109 0.05955 -0.10004 0.00818 1.17427 0.81414 0.72055 0.64892 0.85759 0.87266 0.93248 0.05559 0.14373 0.22808 1.17422 0.81422 0.72112 0.71915 0.92748 0.92231 0.86635 0.22647 0.24855 0.16086 1.17422 0.81412 0.71738 0.71137 0.87815 0.89815 0.91098 0.15747 0.16414 0.22030 1.17450 0.81378 0.75877 0.36929 0.89219 0.87594 0.76671 -0.10084 -0.25600 0.08984 1.17424 0.81423 0.72433 0.71615 0.93048 0.91714 0.86848 0.28077 0.24286 0.14766 1.17426 0.81419 0.72290 0.73529 0.93642 0.94794 0.81573 0.23172 0.24593 0.12914 1.17446 0.81389 0.75720 0.50740 0.89416 0.91633 0.76505 0.03674 0.13329 0.15356 1.17438 0.81392 0.74699 0.62831 0.89606 0.92153 0.80513 0.19805 0.23911 0.21882 1.17443 0.81396 0.75490 0.58258 0.90002 0.91131 0.79336 0.13351 0.12321 0.21038 1.17458 0.81391 0.79115 0.35274 0.82952 0.92218 0.73644 0.07208 -0.01993 0.14113 0.51459 0.24580 0.51164 0.24337 0.51047 0.23041 0.51111 0.24439 0.51695 0.25907 0.51560 0.26076 0.51130 0.15039 0.51069 0.24197 0.51562 0.26501 0.51575 0.25231 0.51147 0.25082 0.51329 0.26943 0.51358 0.24248 0.51085 0.26650 0.51067 0.26434 0.51307 0.24281 0.51197 0.27599 0.50854 0.24362 0.51049 0.25821 0.50899 0.24397 0.51336 0.26036 0.50854 0.23353 0.51481 0.22604 0.49105 0.18310 0.51074 0.22734 0.51020 0.23568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.048723 -0.069268 -0.450465 -0.247835 0.378694 -0.130814 -0.154279 -0.063823 0.221455 -0.529677 -0.545816 -0.522524 -0.488455 0.099447 -0.448025 -0.780735 -0.646279 0.615831 -0.816346 -0.753510 -0.152073 -0.642274 -0.397659 0.186187 0.239611 0.244981 0.259123 0.244502 0.223976 0.223647 0.338309 0.247350 0.219369 0.231938 0.237708 0.217281 0.243945 0.222653 0.224991 0.244118 0.212040 0.247840 0.231302 0.247039 0.226278 0.257935 0.259150 0.325850 0.261917 0.254118 0.00000 -1.79625610e+00 1.72172691e-01 6.77557959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5656 0.4376 1.7222 4.8992 -201.1053 -149.7259 -158.8403 -1.1901 19.4313 7.6773 -31.2148 20.1646 11.0502 -1.1901 19.4313 7.6773 -142.4850 64.1691 13.7312 10.9501 -12.0312 41.3049 -13.4974 19.2294 -12.8598 -0.8839 -10047.0114 -2066.7734 -1416.4181 -34.5283 508.0798 46.5893 93.1845 27.0274 63.0695 -1499.5723 -1622.8907 -577.9941 97.1247 10.6702 -10.0308 0 -1846.865216 9.548E-9 6.233E-5 -23.2074409,14.9919031,8.2155378,-0.8848273,14.446732,5.7079146 C01 [X(C20H26Cl2O2)] -1.7962561 0.1721727 0.677558 @ 0.000031946 -0.000036196 0.000190022 -0.000044022 0.000187317 -0.000096082 0.000050783 -0.000056441 0.000112825 0.000190026 0.000030425 -0.000073703 0.000086990 0.000003047 -0.000023195 0.000020253 -0.000061774 0.000039824 -0.000002702 0.000041683 0.000004943 -0.000048668 0.000159769 -0.000296626 -0.000021915 -0.000014535 -0.000060824 -0.000072618 0.000033049 -0.000019305 -0.000002804 0.000047504 -0.000040794 -0.000017342 -0.000292809 0.000146123 -0.000005983 -0.000007530 -0.000003224 0.000151089 -0.000052235 0.000065052 0.000000009 -0.000037872 -0.000011411 -0.000063279 -0.000030508 0.000024858 -0.000020010 0.000035126 0.000033001 -0.000025439 -0.000045536 -0.000019221 -0.000006420 -0.000001627 -0.000012984 -0.000038304 0.000103711 -0.000024164 -0.000063320 0.000011221 0.000054095 0.000062494 0.000008996 -0.000039999 0.000077491 0.000029238 -0.000015725 -0.000260769 -0.000029456 0.000116473 -0.000023363 0.000001874 0.000016797 0.000001411 -0.000004258 0.000047456 0.000035868 0.000000449 0.000007703 0.000014976 0.000007210 0.000016163 -0.000015258 -0.000011697 0.000010102 -0.000008279 -0.000035667 0.000002791 -0.000018823 0.000030194 -0.000005691 -0.000004436 0.000012007 0.000005838 -0.000007510 -0.000025292 -0.000009373 0.000007491 0.000000608 -0.000001568 0.000004060 0.000012716 -0.000002017 0.000039959 -0.000011627 0.000009619 0.000022366 -0.000000360 -0.000004481 0.000015304 0.000018703 -0.000024542 -0.000012599 -0.000021346 -0.000009998 -0.000004481 0.000005222 0.000004747 0.000006388 0.000001406 0.000001143 -0.000000754 0.000007619 -0.000006498 0.000000543 -0.000011834 -0.000006110 0.000009179 0.000002484 -0.000023521 -0.000019572 0.000001053 -0.000021237 0.000010855 -0.000036796 -0.000017825 0.000026554 -0.000005446 0.000011705 -0.000024140 0.000040365 -0.000063089 -0.000013816 -0.000000260 0.000008868 -0.000019409 -0.000001898 0.000003056 343.11879999999974 AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,2,1,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50ClClOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000261983 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.11879999999974 0 1 AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,2,1,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50ClClOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29784.inp" -scrdir="/scratch/" chk=000261983-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000924 0.000185 0.113858 0.024474 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.900167e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2645.0245582008 308 704 308 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.11879999999974 AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,2,1,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50ClClOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517924 0.000000 6.173879 5.468216 0.000000 4.997162 7.213811 10.922982 0.000000 3.901246 3.553761 2.563931 8.424889 0.000000 3.229935 4.230913 3.728995 7.628137 1.558084 0.000000 2.847861 3.712989 5.056685 6.422814 2.600630 1.542796 0.000000 1.994402 2.920160 5.599944 5.433736 3.049240 2.555461 1.555573 0.000000 4.851017 5.034047 1.482498 9.671276 1.589751 2.414546 3.863418 4.466196 0.000000 3.253816 2.831364 3.470339 7.695185 1.547847 2.510070 3.028527 2.629160 2.662005 0.000000 4.623460 5.460334 3.645612 8.855358 2.443306 1.548275 2.659391 3.999478 2.528085 3.813702 0.000000 2.689935 1.940540 4.897667 6.385196 2.604791 2.963153 2.630539 1.559182 4.029842 1.547165 4.448558 0.000000 5.377865 5.951985 2.434119 10.012508 2.473255 2.440832 3.890962 4.953568 1.568720 3.871942 1.564194 4.965730 0.000000 2.822670 3.378076 7.110842 4.262011 4.558792 3.986367 2.623684 1.590139 6.025672 4.088274 5.279116 2.707106 6.408580 0.000000 3.199292 5.113965 6.244227 6.017605 3.960051 2.544927 1.550211 2.575770 4.943180 4.443920 3.131100 3.982207 4.590236 3.040812 0.000000 5.100605 3.286988 2.779906 9.131129 1.553694 2.587989 3.160490 3.730473 2.539573 2.570780 2.996713 3.234996 3.085701 4.962472 4.560821 0.000000 3.686066 5.412268 7.613693 4.935989 5.194730 3.945415 2.598649 2.996877 6.358249 5.409998 4.631867 4.538124 6.104955 2.583995 1.549541 5.628455 0.000000 3.067664 4.859999 7.916579 3.657340 5.370685 4.382705 2.977129 2.526736 6.677683 5.144601 5.450996 3.972375 6.767076 1.536260 2.545316 5.899995 1.514766 0.000000 4.673757 5.784853 2.448350 9.666074 2.638059 3.179238 4.598977 4.913604 1.544568 3.016942 3.516870 4.431704 2.580350 6.498489 5.517823 3.920480 6.915172 7.072429 0.000000 4.319613 3.226691 7.475149 5.162021 5.034062 4.622293 3.188797 2.646904 6.587739 4.785772 5.696078 3.441180 6.877542 1.583478 3.679615 4.942621 3.060389 2.485955 7.355567 0.000000 3.192093 3.583624 7.897576 3.641909 5.435981 5.122918 3.959428 2.568835 6.882247 4.559388 6.547093 3.056663 7.511112 1.519032 4.450913 5.906192 3.924387 2.547234 7.152812 2.476617 0.000000 3.639732 5.896730 9.117360 2.410572 6.580840 5.586556 4.274153 3.653490 7.835026 6.196264 6.666254 4.974556 7.956235 2.537360 3.685859 7.208094 2.525467 1.366457 8.057509 3.480190 2.860345 0.000000 3.755132 4.916281 9.102511 2.411418 6.636873 6.181695 5.005726 3.691339 8.010491 5.730306 7.581201 4.295005 8.592668 2.541325 5.179056 7.215116 4.404437 2.891051 8.130505 3.482206 1.360994 2.516508 0.000000 3.996673 6.006261 9.735913 1.275804 7.214852 6.451974 5.206578 4.194419 8.512229 6.526450 7.705643 5.186591 8.865108 2.986380 4.927594 7.869815 3.905057 2.502583 8.608971 3.957498 2.485584 1.477683 1.484002 0.000000 2.650825 4.806408 4.089213 7.362402 2.163448 1.110181 2.129453 2.746994 2.625956 2.669099 2.152894 3.185060 2.766037 4.200220 2.753161 3.519244 4.141514 4.442148 2.804635 5.154345 5.175586 5.471261 6.079976 6.271348 0.000000 3.834296 3.409663 5.154111 6.915783 2.836622 2.170250 1.110837 2.140706 4.195318 3.418198 2.935536 2.949909 4.165059 2.851007 2.174319 2.800224 2.900769 3.374135 5.207991 2.816683 4.234213 4.738745 5.382209 5.667511 3.053688 0.000000 2.835637 3.754080 3.792854 7.568838 2.181378 2.778457 3.443475 2.960442 2.809516 1.106668 4.078439 2.127505 4.030984 4.434434 4.630011 3.516318 5.639096 5.312577 2.570814 5.416764 4.777141 6.215357 5.775450 6.487904 2.470375 4.101784 0.000000 4.208868 2.788653 3.396528 8.429243 2.215285 3.498915 4.025125 3.540971 3.051187 1.106313 4.645552 2.158427 4.454315 4.851299 5.495928 2.787307 6.402436 6.056505 3.388926 5.383275 5.122489 7.082348 6.315971 7.275461 3.717165 4.234095 1.781247 0.000000 4.777724 6.330162 4.558222 8.812083 3.415139 2.217646 3.078412 4.459604 3.373507 4.639321 1.103795 5.160865 2.226104 5.615558 2.998254 4.085742 4.503173 5.486941 4.045779 6.142843 6.924220 6.594078 7.820144 7.741041 2.427059 3.514192 4.724350 5.556943 0.000000 5.303231 5.429604 4.000522 9.171021 2.876260 2.200220 2.853563 4.303210 3.185014 4.310139 1.106365 4.780412 2.217554 5.401666 3.325080 2.838580 4.662672 5.603932 4.420299 5.506739 6.759689 6.892482 7.852248 7.986764 3.074632 2.705598 4.799448 5.047724 1.779967 0.000000 2.673048 2.391960 5.643208 5.992454 3.534960 3.889640 3.537123 2.181860 4.803801 2.186027 5.414833 1.099235 5.857823 2.952651 4.711248 4.253773 5.086515 4.230860 4.921536 3.877090 2.742107 4.982770 3.826279 4.889167 3.877392 3.952902 2.375502 2.538671 6.054321 5.830924 0.000000 6.371360 6.351818 2.369620 10.904784 3.080637 3.285375 4.603377 5.728117 2.182987 4.553610 2.229122 5.656771 1.102962 7.127343 5.337445 3.180365 6.805424 7.543136 3.370075 7.395789 8.267420 8.790192 9.413068 9.725730 3.798980 4.642053 4.873286 4.966605 2.909380 2.389878 6.603337 0.000000 5.692158 6.883489 3.048095 10.397340 3.347759 3.118579 4.587030 5.618255 2.207914 4.570868 2.218716 5.704691 1.104277 7.082406 5.050667 4.159224 6.599350 7.293275 2.576794 7.701881 8.154855 8.389119 9.141581 9.315515 3.086094 5.024547 4.484532 5.181325 2.388379 3.023041 6.502227 1.776067 0.000000 4.225412 5.752814 6.271164 6.972956 4.253694 2.812853 2.172854 3.513001 5.049629 5.056904 2.816481 4.791857 4.369524 3.999979 1.105508 4.657811 2.181847 3.482889 5.784402 4.344562 5.467164 4.593023 6.220896 5.916172 3.194194 2.448526 5.314981 6.073069 2.513593 2.790930 5.630835 4.973739 4.810294 0.000000 2.783153 5.693946 6.347430 5.941433 4.176731 2.691332 2.167511 2.912152 4.932369 4.554921 3.292885 4.249733 4.594482 3.531480 1.106055 5.088602 2.178838 2.901720 5.207662 4.498519 4.742363 3.775257 5.312937 4.957125 2.440422 3.073670 4.472695 5.656219 2.938716 3.795471 4.834952 5.485914 4.833970 1.781624 0.000000 5.010551 2.703672 3.881091 8.533087 2.221757 2.829511 2.819855 3.319902 3.512639 2.915620 3.399227 3.017754 3.904252 4.281237 4.210500 1.101858 5.035288 5.267472 4.814580 4.005815 5.277557 6.594221 6.604489 7.258206 3.841051 2.152224 3.941917 3.212598 4.398966 3.044632 4.068043 4.035679 4.974951 4.351488 4.925757 0.000000 5.851409 4.324854 2.680484 9.908534 2.205662 2.919993 3.652047 4.544417 2.635896 3.525305 2.722987 4.262186 2.682135 5.749136 4.835100 1.102189 6.000613 6.512041 4.168047 5.646289 6.827362 7.851548 8.113186 8.650048 3.894433 3.223273 4.347553 3.771211 3.794431 2.326385 5.303636 2.444626 3.779651 4.678113 5.376831 1.792921 0.000000 5.726456 3.247597 2.672516 9.738432 2.197493 3.539648 4.117070 4.403413 2.920788 2.763996 3.997772 3.543946 3.781080 5.597201 5.583491 1.103092 6.583507 6.699499 4.177554 5.526717 6.334800 7.968680 7.669888 8.483569 4.342291 3.758660 3.742922 2.522265 5.097132 3.878009 4.416345 3.750294 4.806776 5.744430 6.078764 1.772062 1.768971 0.000000 4.580704 5.393604 7.853723 5.500066 5.488039 4.362991 2.950214 3.474777 6.725259 5.817069 4.900018 4.901956 6.411105 2.899345 2.178080 5.615106 1.110165 2.151027 7.485498 2.756832 4.283936 3.163479 4.861227 4.463860 4.798449 2.820242 6.227896 6.728218 4.872724 4.674649 5.545040 6.962980 7.021182 2.430433 3.078168 4.873080 5.914676 6.558421 0.000000 4.264711 6.500081 8.429361 4.922339 6.086285 4.716791 3.537589 3.970990 7.114986 6.339985 5.232488 5.529128 6.722250 3.522364 2.188484 6.604001 1.104766 2.157860 7.567942 4.049133 4.702722 2.630087 4.924053 4.106436 4.763556 3.917371 6.451449 7.370568 4.882203 5.311934 6.008230 7.447980 7.081010 2.572398 2.446736 6.067615 6.897674 7.592951 1.775146 0.000000 4.778089 5.565867 2.730828 9.698633 2.969875 3.811031 5.066477 5.065117 2.211344 2.827782 4.422261 4.282774 3.554163 6.617755 6.131355 4.189668 7.415700 7.361323 1.107408 7.501821 7.055289 8.290636 8.026803 8.661580 3.444225 5.652801 2.279438 2.908118 5.034924 5.256481 4.581665 4.243423 3.663895 6.534374 5.844932 5.058311 4.634208 4.203096 7.993300 8.131750 0.000000 5.653637 6.826846 2.662966 10.647431 3.572210 4.032173 5.523204 5.966593 2.169564 4.097823 4.014031 5.530701 2.788688 7.548881 6.320532 4.691500 7.778609 8.042386 1.104132 8.388328 8.239007 9.016889 9.193249 9.616039 3.655811 6.105955 3.658050 4.377911 4.413658 4.905396 6.019201 3.402619 2.432892 6.460898 5.955122 5.661323 4.733993 4.905366 8.347028 8.361403 1.785756 0.000000 3.917728 5.912031 3.432441 8.895950 2.889936 2.919750 4.229461 4.506954 2.215499 3.129583 3.410099 4.297211 2.876085 6.042440 4.927987 4.364091 6.296361 6.437531 1.105038 7.069272 6.699071 7.323096 7.555427 7.898241 2.194043 5.028336 2.445458 3.769003 3.702568 4.444399 4.715608 3.869612 2.713529 5.279185 4.441408 5.095530 4.670836 4.806310 6.989592 6.850091 1.787160 1.787265 0.000000 4.992521 4.223827 8.558938 4.731019 6.103164 5.573260 4.073111 3.562513 7.638714 5.848176 6.581385 4.459245 7.848515 2.190380 4.232654 6.012786 3.227773 2.579305 8.375017 1.103944 2.789891 3.235056 3.412837 3.658594 6.046734 3.735679 6.415933 6.454599 6.917480 6.358904 4.766523 8.371009 8.637166 4.858681 5.028586 5.050846 6.664517 6.608635 2.801387 4.021024 8.537986 9.402307 8.021724 0.000000 4.644548 3.458314 7.043957 5.998307 4.695677 4.200343 2.795267 2.826674 6.194055 4.792275 5.038474 3.695784 6.288062 2.246045 3.258066 4.422549 2.842616 2.847951 7.132618 1.102616 3.455211 4.032816 4.482919 4.791710 4.902717 2.128902 5.510725 5.433967 5.491098 4.687327 4.385049 6.706679 7.150358 3.681362 4.243346 3.438086 4.959231 5.121842 2.282924 3.863336 7.409339 8.103998 6.904433 1.788188 0.000000 4.783287 2.544279 7.406183 5.731661 5.098783 5.021016 3.765216 3.038554 6.687702 4.685758 6.153574 3.319943 7.166518 2.232752 4.559248 4.838664 4.119944 3.454760 7.486274 1.098175 2.626912 4.358015 3.751378 4.556692 5.605359 3.295987 5.426042 5.069003 6.750025 5.940480 3.669530 7.616533 8.061202 5.211784 5.352576 3.876669 5.639859 5.216405 3.815584 5.132127 7.499994 8.540801 7.328800 1.789943 1.782617 0.000000 3.667620 2.930288 7.651502 4.542648 5.333745 5.340733 4.341124 2.875630 6.795823 4.279916 6.808396 2.777712 7.608827 2.229178 5.134936 5.689781 4.798732 3.538379 7.086888 2.819431 1.098234 3.957805 2.135848 3.484960 5.464723 4.500717 4.597400 4.619933 7.333020 6.999229 2.291348 8.304036 8.317943 6.111495 5.468937 5.085543 6.694292 5.933473 5.061524 5.668663 6.848267 8.189949 6.775908 3.294516 3.782603 2.522133 0.000000 6.243520 5.300322 0.991857 10.972891 2.858503 4.218965 5.456544 5.738220 2.033475 3.319458 4.425599 4.795428 3.309312 7.238475 6.748656 3.127595 8.046538 8.173924 2.568989 7.646179 7.849082 9.326384 9.048056 9.802948 4.484968 5.584022 3.598195 2.966237 5.349381 4.821053 5.396245 3.356546 3.857391 6.909612 6.826551 4.181387 3.303777 2.726796 8.319717 8.905571 2.423497 2.864532 3.613301 8.746173 7.337132 7.465242 7.487485 0.000000 4.347305 6.919283 9.812162 2.636650 7.317249 6.168406 4.908918 4.535773 8.475603 7.064151 7.083803 5.940082 8.435242 3.541927 4.002404 7.974565 2.759960 2.146122 8.668520 4.362695 3.955710 1.097045 3.494660 2.192587 5.998564 5.395639 7.026441 8.005924 6.848740 7.309674 5.995689 9.275934 8.779597 4.763415 3.981406 7.383793 8.523552 8.806343 3.404326 2.400695 8.991884 9.564850 7.863442 4.006948 4.764882 5.314632 5.053511 10.090722 0.000000 4.519082 5.420878 9.787767 2.643125 7.404032 7.087210 5.990668 4.587869 8.756650 6.343362 8.534856 4.931439 9.459040 3.543831 6.247726 7.982678 5.499636 3.985627 8.788714 4.358714 2.151204 3.496129 1.096154 2.202930 6.945237 6.355820 6.342271 6.799311 8.811755 8.832324 4.270049 10.283333 10.002400 7.299937 6.338420 7.395584 8.936533 8.329010 5.936365 5.991269 8.568154 9.855239 8.240268 4.247969 5.413076 4.429390 2.491762 9.639776 4.377215 0.000000 C20H26Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.11879999999974 AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,2,1,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50ClClOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175461 0.1441692 0.1326950 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 102958 LenC2= 18561 LenP2D= 57699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.68D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1846.37431371223 -1845.81583056426 0.558483147973 -1846.04613226032 -0.230301696062 -1846.60787374257 -0.561741482252 -1846.81429552672 -0.206421784145 -1846.85694605748 -0.042650530770 -1846.86358022050 -0.006634163018 -1846.86487850142 -0.001298280916 -1846.86497097668 -0.000092475264 -1846.86498054175 -0.000009565065 -1846.86515324714 -0.000172705389 -1846.86516135852 -0.000008111379 -1846.86516022052 0.000001137997 -1846.86516167163 -0.000001451113 -1846.86516172292 -0.000000051291 -1846.86516172527 -0.000000002345 -1846.86516172549 -0.000000000222 -1846.86516172561 -0.000000000124 -1846.86516172552 0.000000000095 -1846.86516173 19 1.839401495178e+03 -9.632039473375e+03 3.300748258270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 4.86D+02 1.38D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 2.90D+02 3.65D+00. 150 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.01D+00 6.60D-02. 150 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 8.90D-04 2.58D-03. 84 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.04D-07 1.80D-05. 6 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.51D-11 3.02D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 5.23D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 692 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.016 -7.448 212.181 19.909 -2.633 196.578 498.479 -44.481 391.421 90.038 -43.936 399.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13701.700S Thu Mar 8 04:14:58 2018 -100.69897 -100.69543 -18.76092 -18.73855 -10.00857 -9.99094 -9.97670 -9.96583 -9.96109 -9.93971 -9.93401 -9.92959 -9.92221 -9.91988 -9.91783 -9.91446 -9.91397 -9.91199 -9.90950 -9.90810 -9.90225 -9.89723 -9.89687 -9.88150 -9.17802 -9.17420 -7.00323 -6.99924 -6.99050 -6.99022 -6.98689 -6.98656 -0.93007 -0.92851 -0.83515 -0.79393 -0.77604 -0.75840 -0.74023 -0.71274 -0.70628 -0.69987 -0.67576 -0.66670 -0.65404 -0.63304 -0.61083 -0.58951 -0.58536 -0.56950 -0.55431 -0.53205 -0.51142 -0.50137 -0.48252 -0.46798 -0.45387 -0.44451 -0.43777 -0.43342 -0.42639 -0.42063 -0.41362 -0.40581 -0.40094 -0.39119 -0.38532 -0.38023 -0.37553 -0.37146 -0.36838 -0.36501 -0.35398 -0.35177 -0.34580 -0.34371 -0.34166 -0.33697 -0.32694 -0.32491 -0.32444 -0.31617 -0.31326 -0.30635 -0.30236 -0.29487 -0.29266 -0.28220 -0.28053 -0.27255 -0.26764 -0.26411 -0.25842 -0.25705 -0.24307 -0.23108 -0.22031 -0.18966 -0.09899 -0.08995 -0.04477 -0.02916 0.02769 0.05121 0.06097 0.06325 0.06962 0.07367 0.08085 0.08907 0.09509 0.10011 0.10297 0.10880 0.11008 0.11140 0.11249 0.11863 0.12706 0.12983 0.13320 0.13442 0.13760 0.14126 0.14548 0.14697 0.15211 0.15692 0.16022 0.16275 0.17074 0.17664 0.17861 0.18222 0.18827 0.19223 0.19393 0.19746 0.20221 0.21031 0.21347 0.22251 0.22536 0.22647 0.23184 0.23326 0.24230 0.25160 0.25520 0.26230 0.27116 0.27997 0.28389 0.28873 0.29432 0.30247 0.30323 0.31574 0.31996 0.32598 0.32869 0.33295 0.33860 0.34842 0.35166 0.35342 0.36102 0.37150 0.37552 0.37869 0.38167 0.39133 0.39461 0.39997 0.41048 0.41291 0.42088 0.43466 0.43895 0.44192 0.44483 0.45728 0.46349 0.46487 0.47051 0.47567 0.48097 0.49159 0.49380 0.50273 0.51562 0.52036 0.52751 0.53125 0.54063 0.55079 0.55608 0.56866 0.57054 0.58412 0.59503 0.59601 0.60920 0.62291 0.63181 0.64018 0.65015 0.65217 0.66104 0.69619 0.70901 0.71087 0.72328 0.74292 0.75141 0.76596 0.78098 0.80012 0.81084 0.82310 0.82903 0.83968 0.86553 0.87241 0.88536 0.88746 0.90083 0.90750 0.91746 0.92212 0.94510 0.96340 0.96691 0.97349 0.98189 0.99272 0.99700 0.99850 1.00885 1.03143 1.04595 1.05486 1.07032 1.08433 1.08828 1.09267 1.10556 1.11258 1.11828 1.12111 1.14754 1.14886 1.15340 1.18238 1.19057 1.19240 1.21006 1.22399 1.23312 1.23914 1.25681 1.27638 1.29138 1.30539 1.32514 1.34878 1.35790 1.40199 1.45096 1.45892 1.46256 1.51089 1.53662 1.62355 1.71574 1.79379 5.93249 5.94727 5.95591 5.96446 5.97600 5.99429 8.73918 8.82038 22.34103 22.45529 22.52113 22.53802 22.56147 22.57008 22.59906 22.60402 22.61843 22.63229 22.65508 22.66477 22.67142 22.68858 22.69575 22.71737 22.73631 22.74274 22.76181 22.76904 41.56660 41.57195 217.62193 217.70994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.048638 -0.069384 -0.450514 -0.247842 0.378336 -0.131246 -0.155240 -0.063072 0.221787 -0.529436 -0.545799 -0.522884 -0.488069 0.099579 -0.447659 -0.780519 -0.645904 0.615526 -0.816469 -0.753284 -0.152055 -0.642435 -0.397666 0.186227 0.239733 0.245218 0.259155 0.244526 0.223936 0.223636 0.338287 0.247234 0.219275 0.231904 0.237678 0.217155 0.243877 0.222619 0.224913 0.244046 0.212082 0.247851 0.231312 0.247017 0.226288 0.257833 0.259133 0.325846 0.261977 0.254130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O C C C C C C C C C C C C C C C C C C C C -0.048638 -0.069384 -0.124667 -0.247842 0.378336 0.108487 0.089978 -0.063072 0.221787 -0.025755 -0.098228 -0.184597 -0.021559 0.099579 0.021922 -0.096869 -0.176945 0.615526 -0.125225 -0.022146 0.107078 -0.380458 -0.143537 0.186227 0.00000 -1.79688232e+00 -3.28108716e-02 -6.95851966e-01 2.89016336e+02 -7.44848400e+00 2.12181454e+02 1.99093849e+01 -2.63326926e+00 1.96577635e+02 -12.3693 -8.4325 -6.2578 0.0012 0.0015 0.0024 33.6327 56.5428 62.3980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4109 56.4259 62.3339 77.7612 105.4011 115.4027 143.3600 159.5462 174.3765 187.7116 204.1411 213.4068 214.6601 216.4815 231.8578 250.5680 257.0832 267.4611 274.0680 295.1147 298.5839 314.3894 322.7464 323.9512 337.9150 363.4889 378.5448 392.5947 414.1467 423.3742 437.3323 465.7529 476.0436 482.8037 502.8610 514.2855 543.3819 554.2182 574.3731 585.0201 616.5004 627.0191 659.6242 687.6424 691.9014 732.4426 748.2976 792.6220 804.5051 821.5733 831.2665 851.5725 867.8638 893.8974 901.0253 908.0732 914.4084 923.5608 944.5777 947.7954 962.9746 969.1907 993.3383 1002.7227 1006.8808 1016.0816 1031.1595 1039.3974 1064.5411 1070.1122 1088.7201 1092.4354 1100.2225 1117.0563 1123.5962 1137.5218 1149.4453 1158.9513 1168.2572 1181.0004 1196.2300 1202.3124 1213.0955 1227.6542 1231.8343 1242.2857 1248.5582 1269.0595 1275.5588 1278.1464 1284.9727 1291.3755 1301.6670 1316.7833 1321.5753 1326.2455 1344.1274 1348.6482 1355.3183 1361.7835 1376.3080 1388.7648 1391.8844 1406.0170 1443.7290 1456.0914 1457.9715 1466.6315 1467.3873 1468.1741 1472.3211 1474.1438 1481.1090 1484.5498 1489.3696 1558.8399 1619.3650 1667.6495 2956.5641 2963.0114 2971.6083 2974.8332 2992.9418 2995.9042 2998.5481 3003.8842 3009.2934 3017.8931 3045.6593 3050.9336 3056.0254 3060.6716 3061.5528 3082.6135 3085.2247 3095.2821 3096.0491 3096.2347 3107.8432 3109.9579 3131.3036 3137.9033 3151.7320 3540.6358 6.7709 4.1521 4.9625 2.6486 3.6702 4.7409 4.0703 2.9480 6.1194 3.9466 2.8493 3.5850 3.3992 1.4030 2.4684 2.8420 2.0592 2.4188 2.0494 2.1879 2.2205 1.6036 3.6696 3.0923 2.3085 4.0514 2.6927 2.7684 3.1174 3.1581 3.6137 3.7250 3.9223 3.1388 4.1107 3.8839 2.9848 3.0598 4.0542 4.6203 3.9893 3.9531 4.2784 2.9642 3.6405 3.4902 4.1140 1.6972 2.2863 1.6588 1.8544 2.5093 2.7224 2.0867 2.4264 1.8070 1.9242 1.9422 1.9090 1.8745 2.0622 2.2304 2.2725 1.5041 3.4590 1.7725 2.1220 1.8270 1.9268 2.0364 2.1684 1.7252 2.3742 2.2540 2.2345 2.1475 2.1590 1.9103 2.0060 1.8954 1.9475 1.3998 1.5203 1.2943 1.3537 1.6929 1.4581 1.3023 1.4263 1.3976 1.5942 2.0880 1.7729 1.7786 1.4006 1.4489 1.7657 1.6143 1.4211 1.4252 1.8975 1.2865 1.2127 1.1939 1.0827 1.0795 1.0664 1.0752 1.0713 1.0643 1.0569 1.0571 1.0572 1.0563 1.0821 8.7653 8.6288 7.4635 1.0785 1.0658 1.0439 1.0758 1.0587 1.0609 1.0606 1.0364 1.0372 1.0644 1.0940 1.1005 1.0999 1.1028 1.0975 1.0993 1.1029 1.0949 1.0973 1.0924 1.0870 1.0984 1.0920 1.0982 1.0977 1.0657 0.0045 0.0078 0.0114 0.0094 0.0240 0.0372 0.0493 0.0442 0.1096 0.0819 0.0700 0.0962 0.0923 0.0387 0.0782 0.1051 0.0802 0.1019 0.0907 0.1123 0.1166 0.0934 0.2252 0.1912 0.1553 0.3154 0.2273 0.2514 0.3150 0.3335 0.4072 0.4761 0.5237 0.4311 0.6124 0.6052 0.5192 0.5537 0.7880 0.9317 0.8933 0.9157 1.0968 0.8258 1.0268 1.1032 1.3573 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